B-BOP

2013-03-04 00:00 | Source

C
GPL
Materials
Molecular Dynamics
Quantum Mechanics

B-BOP (Block Bond-Order Potential method) is a program for performing O(N) tight-binding (TB) calculations of molecules and bulks, based on block bond-order potential method within semi-empirical TB models. Molecular dynamics (MD) simulations for the NEV ensemble and the geometry optimization by the steepest decent (SD) method can be performed.